oxpoconazole_CONF301_octanol

Title:	oxpoconazole_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212074
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF301_octanol
Cl	-6.095644	1.653251	-1.485539
O	2.337878	1.673351	-0.060019
O	2.506396	-1.676721	2.341274
N	2.173630	-0.520636	0.414921
N	1.791010	-2.835509	0.531564
N	1.882421	-4.959744	-0.033948
C	2.415013	0.810796	1.046539
C	2.240847	-0.415021	-1.070027
C	2.855785	0.983838	-1.168104
C	1.329789	1.188958	2.054251
C	3.801442	0.916755	1.682011
C	3.161956	-1.431500	-1.729536
C	0.871097	-0.412077	-1.740324
C	-0.115154	1.138403	1.560242
C	2.192352	-1.625008	1.170597
C	-0.596416	2.412171	0.858257
C	-1.973317	2.254614	0.277149
C	0.549721	-3.158894	0.040328
C	2.543459	-3.966940	0.484952
C	-2.168538	2.227322	-1.100619
C	-3.089381	2.096780	1.097441
C	0.633438	-4.471616	-0.306504
C	-3.428561	2.044703	-1.653170
C	-4.356134	1.911214	0.566829
C	-4.514588	1.884156	-0.810485
H	3.951988	0.937959	-1.145456
H	2.559776	1.502730	-2.079527
H	1.565646	2.192825	2.421543
H	1.439370	0.533050	2.918046
H	3.998998	1.963581	1.916211
H	4.589368	0.569139	1.012888
H	3.876933	0.350787	2.605567
H	4.099616	-1.547251	-1.184720
H	3.409882	-1.075098	-2.731307
H	2.702076	-2.410462	-1.853479
H	0.990936	-0.176044	-2.798888
H	0.377528	-1.379086	-1.688332
H	0.205768	0.336090	-1.309615
H	-0.263688	0.274827	0.906983
H	-0.759891	0.957651	2.423431
H	0.096995	2.693769	0.067047
H	-0.590707	3.233269	1.581109
H	-0.273360	-2.465991	0.031827
H	3.567893	-3.985768	0.822363
H	-1.323924	2.358814	-1.766299
H	-2.976908	2.121975	2.174915
H	-0.144538	-5.091544	-0.723550
H	-3.554286	2.029239	-2.727439
H	-5.208418	1.792232	1.222193

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.734576
O2	C7	1.405141
O2	C9	1.404104
O3	C15	1.213170
N4	C7	1.493291
N4	C8	1.490216
N4	C15	1.338295
N5	C15	1.426447
N5	C18	1.373568
N5	C19	1.359591
N6	C22	1.368398
N6	C19	1.300726
C7	C11	1.528803
C7	C10	1.528464
C8	C9	1.531200
C8	C13	1.524966
C8	C12	1.522046
C9	H26	1.097396
C9	H27	1.089753
C10	C14	1.527894
C10	H28	1.094660
C10	H29	1.090122
C11	H30	1.090744
C11	H31	1.090592
C11	H32	1.085806
C12	H34	1.091803
C12	H33	1.090609
C12	H35	1.088677
C13	H36	1.091160
C13	H38	1.089921
C13	H37	1.086931
C14	C16	1.531953
C14	H39	1.092965
C14	H40	1.092452
C16	C17	1.502786
C16	H42	1.093960
C16	H41	1.089096
C17	C21	1.394055
C17	C20	1.391798
C18	C22	1.360346
C18	H43	1.075941
C19	H44	1.078733
C20	C23	1.387919
C20	H45	1.083417
C21	C24	1.385874
C21	H46	1.083621
C22	H47	1.078650
C23	C25	1.383961
C23	H48	1.081712
C24	C25	1.386663
C24	H49	1.081687

Solvation input


CPCM Dielectric	-0.03046013Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51934233	Eh
Nuclear Repulsion	2418.53970989	Eh
Electronic Energy	-3932.05905222	Eh
One Electron Energy	-6873.60886129	Eh
Two Electron Energy	2941.54980906	Eh
Potential Energy	-3021.68412509	Eh
Kinetic Energy	1508.16478276	Eh
Virial Ratio	2.00355038
Dispersion correction	-0.030003456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.58930	-28.55732	1.03198
y	3.06601	-1.06692	1.99909
z	1.42792	-2.43772	-1.00980
μ [Debye]			6.26802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51934233	Eh
Final Single Point Energy	-1513.54934579
CPCM Dielectric	-0.03046013	Eh
Nuclear Repulsion	2418.53970989	Eh
Dispersion correction	-0.030003456	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License